hapseudopot.h

// HARLEM
// Igor Kurnikov
// University of Pittsburgh
//
// hapseudopot.h: interface for the classes to manage core pseudopotentials
// 
// Created: December 1998
// Revised: December 1998

#ifndef HAPSEUDOPOT_H
#define HAPSEUDOPOT_H

#include "hastl.h"
#include "hastring.h"


class PseudoTerm
{
public:

        PseudoTerm();
        PseudoTerm(int new_npower, double new_expon, double new_coef);
        ~PseudoTerm();

        int npower;
        double expon;
        double coef;
};

class PseudoBlock
{
public:
        PseudoBlock();
        ~PseudoBlock();

        HaString description;
        vector<PseudoTerm> terms;

};


class HaPseudoPot
// class to define Core Pseudopotentials 
// 
{
public:
  HaPseudoPot();
  virtual ~HaPseudoPot();

  bool SaveGaussInp(ostream& os) const;
  int GetNCoreEl() const { return ncore_el; } 
  
  bool Print_info(ostream& sout, const int level) const;

  friend class HaPseudoPotDB;
protected:

  HaString pot_name;
  HaString at_symbol;
  unsigned int max_angm;
  unsigned int ncore_el;
     
  vector<PseudoBlock> blocks;



};

class HaPseudoPotRef
{
public:
        HaPseudoPotRef();
    HaPseudoPotRef(const HaString & new_pot_name, const HaString & new_at_label);
        virtual ~HaPseudoPotRef();
        
        friend class HaPseudoPotDB;

  bool operator == (const HaPseudoPotRef &  rhs) const ;
  bool operator <  (const HaPseudoPotRef &  rhs) const ;

protected:

        HaString pot_name;
        HaString at_label;

};


class HaPseudoPotDB
{
public:
        HaPseudoPotDB();
        ~HaPseudoPotDB();

        HaPseudoPot* Extract(const HaString & pot_name, const HaString & at_label); 
        bool Init();

        
protected:
        map<HaPseudoPotRef,HaPseudoPot*, less<HaPseudoPotRef> > dat; // Atomic Orbital symbol

        bool InitHayWadt_1(); // Initialize Hay and Wadt Pseudopotential 1 (only valence electrons)
};


#endif /* !HAPSEUDOPOT_H */

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